IMPPAT Phytochemical information: 
2-Methoxy-3-(4-methylpentyl)pyrazine

2-Methoxy-3-(4-methylpentyl)pyrazine
Summary

SMILES: COc1nccnc1CCCC(C)C
InChI: InChI=1S/C11H18N2O/c1-9(2)5-4-6-10-11(14-3)13-8-7-12-10/h7-9H,4-6H2,1-3H3
InChIKey: HQNJHPJFKOLFHC-UHFFFAOYSA-N
DeepSMILES: COcnccnc6CCCCC)C
Scaffold Graph/Node/Bond level: c1cnccn1
Scaffold Graph/Node level: C1CNCCN1
Scaffold Graph level: C1CCCCC1
Functional groups: cOC; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrazines
NP Classifier Biosynthetic pathway: Alkaloids|Amino acids and Peptides
NP Classifier Superclass: Tetramate alkaloids|Peptide alkaloids
NP Classifier Class: Pyrazine and Piperazine alkaloids
Synonymous chemical names:
2-methoxy-3-pyrazine
External chemical identifiers:
CID:CID_111647; ChEMBL:CHEMBL94998; ZINC:ZINC000005759053; SureChEMBL:SCHEMBL5175641
Chemical structure download


2-Methoxy-3-(4-methylpentyl)pyrazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 194.28
Log P RDKit 2.46
Topological polar surface area (Å2) RDKit 35.01
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 11
Number of heavy atoms RDKit 14
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 2
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 7
Shape complexity RDKit 0.64
Number of rotatable bonds RDKit 5
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Methoxy-3-(4-methylpentyl)pyrazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.72


2-Methoxy-3-(4-methylpentyl)pyrazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.01
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No